################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001117 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse001117 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001117 1 3 '1D 13C' 1 $sample_1 bmse001117 1 4 '1D DEPT90' 1 $sample_1 bmse001117 1 5 '1D DEPT135' 1 $sample_1 bmse001117 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001117 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001117 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001117 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001117 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001117 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 BMET001117 C1 C 13 13.7703 1 bmse001117 1 2 2 1 1 1 BMET001117 C2 C 13 22.4914 1 bmse001117 1 3 3 1 1 1 BMET001117 C3 C 13 29.3256 4 bmse001117 1 4 4 1 1 1 BMET001117 C4 C 13 29.3256 4 bmse001117 1 5 5 1 1 1 BMET001117 C5 C 13 29.3256 4 bmse001117 1 6 6 1 1 1 BMET001117 C6 C 13 29.3256 4 bmse001117 1 7 7 1 1 1 BMET001117 C7 C 13 29.3256 4 bmse001117 1 8 8 1 1 1 BMET001117 C8 C 13 29.3256 4 bmse001117 1 9 9 1 1 1 BMET001117 C9 C 13 29.3256 4 bmse001117 1 10 10 1 1 1 BMET001117 C10 C 13 29.3256 4 bmse001117 1 11 11 1 1 1 BMET001117 C11 C 13 31.7226 4 bmse001117 1 12 12 1 1 1 BMET001117 C12 C 13 29.3256 4 bmse001117 1 13 13 1 1 1 BMET001117 C13 C 13 29.3256 4 bmse001117 1 14 14 1 1 1 BMET001117 C14 C 13 24.5825 1 bmse001117 1 15 15 1 1 1 BMET001117 C15 C 13 33.7627 1 bmse001117 1 16 16 1 1 1 BMET001117 C16 C 13 173.7648 1 bmse001117 1 17 19 1 1 1 BMET001117 C19 C 13 62.3178 1 bmse001117 1 18 20 1 1 1 BMET001117 C20 C 13 70.1436 1 bmse001117 1 19 21 1 1 1 BMET001117 H21 H 1 5.2081 1 bmse001117 1 20 22 1 1 1 BMET001117 C22 C 13 63.2915 1 bmse001117 1 21 28 1 1 1 BMET001117 C28 C 13 40.0404 1 bmse001117 1 22 29 1 1 1 BMET001117 C29 C 13 64.0128 1 bmse001117 1 23 31 1 1 1 BMET001117 C31 C 13 173.9775 1 bmse001117 1 24 33 1 1 1 BMET001117 C33 C 13 30.8046 4 bmse001117 1 25 34 1 1 1 BMET001117 C34 C 13 31.2636 4 bmse001117 1 26 35 1 1 1 BMET001117 C35 C 13 177.4061 1 bmse001117 1 27 39 1 1 1 BMET001117 C39 C 13 173.4248 1 bmse001117 1 28 41 1 1 1 BMET001117 C41 C 13 33.7627 1 bmse001117 1 29 42 1 1 1 BMET001117 C42 C 13 24.5825 1 bmse001117 1 30 43 1 1 1 BMET001117 C43 C 13 29.3256 4 bmse001117 1 31 44 1 1 1 BMET001117 C44 C 13 29.3256 4 bmse001117 1 32 45 1 1 1 BMET001117 C45 C 13 29.3256 4 bmse001117 1 33 46 1 1 1 BMET001117 C46 C 13 29.3256 4 bmse001117 1 34 47 1 1 1 BMET001117 C47 C 13 29.3256 4 bmse001117 1 35 48 1 1 1 BMET001117 C48 C 13 29.3256 4 bmse001117 1 36 49 1 1 1 BMET001117 C49 C 13 29.3256 4 bmse001117 1 37 50 1 1 1 BMET001117 C50 C 13 29.3256 4 bmse001117 1 38 51 1 1 1 BMET001117 C51 C 13 29.3256 4 bmse001117 1 39 52 1 1 1 BMET001117 C52 C 13 29.3256 4 bmse001117 1 40 53 1 1 1 BMET001117 C53 C 13 29.3256 4 bmse001117 1 41 54 1 1 1 BMET001117 C54 C 13 22.4914 1 bmse001117 1 42 55 1 1 1 BMET001117 C55 C 13 13.7703 1 bmse001117 1 43 57 1 1 1 BMET001117 H57 H 1 0.8591 1 bmse001117 1 44 58 1 1 1 BMET001117 H58 H 1 0.8591 1 bmse001117 1 45 59 1 1 1 BMET001117 H59 H 1 0.8591 1 bmse001117 1 46 60 1 1 1 BMET001117 H60 H 1 1.2583 1 bmse001117 1 47 61 1 1 1 BMET001117 H61 H 1 1.2583 1 bmse001117 1 48 62 1 1 1 BMET001117 H62 H 1 1.2366 4 bmse001117 1 49 63 1 1 1 BMET001117 H63 H 1 1.2366 4 bmse001117 1 50 64 1 1 1 BMET001117 H64 H 1 1.2366 4 bmse001117 1 51 65 1 1 1 BMET001117 H65 H 1 1.2366 4 bmse001117 1 52 66 1 1 1 BMET001117 H66 H 1 1.2366 4 bmse001117 1 53 67 1 1 1 BMET001117 H67 H 1 1.2366 4 bmse001117 1 54 68 1 1 1 BMET001117 H68 H 1 1.2366 4 bmse001117 1 55 69 1 1 1 BMET001117 H69 H 1 1.2366 4 bmse001117 1 56 70 1 1 1 BMET001117 H70 H 1 1.2366 4 bmse001117 1 57 71 1 1 1 BMET001117 H71 H 1 1.2366 4 bmse001117 1 58 72 1 1 1 BMET001117 H72 H 1 1.2366 4 bmse001117 1 59 73 1 1 1 BMET001117 H73 H 1 1.2366 4 bmse001117 1 60 74 1 1 1 BMET001117 H74 H 1 1.2366 4 bmse001117 1 61 75 1 1 1 BMET001117 H75 H 1 1.2366 4 bmse001117 1 62 76 1 1 1 BMET001117 H76 H 1 1.2366 4 bmse001117 1 63 77 1 1 1 BMET001117 H77 H 1 1.2366 4 bmse001117 1 64 78 1 1 1 BMET001117 H78 H 1 1.2366 4 bmse001117 1 65 79 1 1 1 BMET001117 H79 H 1 1.2366 4 bmse001117 1 66 80 1 1 1 BMET001117 H80 H 1 1.2366 4 bmse001117 1 67 81 1 1 1 BMET001117 H81 H 1 1.2366 4 bmse001117 1 68 82 1 1 1 BMET001117 H82 H 1 1.2366 4 bmse001117 1 69 83 1 1 1 BMET001117 H83 H 1 1.2366 4 bmse001117 1 70 84 1 1 1 BMET001117 H84 H 1 1.5794 1 bmse001117 1 71 85 1 1 1 BMET001117 H85 H 1 1.5794 1 bmse001117 1 72 86 1 1 1 BMET001117 H86 H 1 2.2997 1 bmse001117 1 73 87 1 1 1 BMET001117 H87 H 1 2.2997 1 bmse001117 1 74 88 1 1 1 BMET001117 H88 H 1 4.1534 2 bmse001117 1 75 89 1 1 1 BMET001117 H89 H 1 4.3882 2 bmse001117 1 76 90 1 1 1 BMET001117 H90 H 1 3.9417 1 bmse001117 1 77 91 1 1 1 BMET001117 H91 H 1 3.9417 1 bmse001117 1 78 92 1 1 1 BMET001117 H92 H 1 3.3851 1 bmse001117 1 79 93 1 1 1 BMET001117 H93 H 1 3.3851 1 bmse001117 1 80 94 1 1 1 BMET001117 H94 H 1 3.8647 1 bmse001117 1 81 95 1 1 1 BMET001117 H95 H 1 3.8647 1 bmse001117 1 82 97 1 1 1 BMET001117 H97 H 1 2.5297 4 bmse001117 1 83 98 1 1 1 BMET001117 H98 H 1 2.4472 4 bmse001117 1 84 99 1 1 1 BMET001117 H99 H 1 2.4472 4 bmse001117 1 85 100 1 1 1 BMET001117 H100 H 1 2.4472 4 bmse001117 1 86 102 1 1 1 BMET001117 H102 H 1 2.2997 1 bmse001117 1 87 103 1 1 1 BMET001117 H103 H 1 2.2997 1 bmse001117 1 88 104 1 1 1 BMET001117 H104 H 1 1.5794 1 bmse001117 1 89 105 1 1 1 BMET001117 H105 H 1 1.5794 1 bmse001117 1 90 106 1 1 1 BMET001117 H106 H 1 1.2366 4 bmse001117 1 91 107 1 1 1 BMET001117 H107 H 1 1.2453 4 bmse001117 1 92 108 1 1 1 BMET001117 H108 H 1 1.2366 4 bmse001117 1 93 109 1 1 1 BMET001117 H109 H 1 1.2366 4 bmse001117 1 94 110 1 1 1 BMET001117 H110 H 1 1.2366 4 bmse001117 1 95 111 1 1 1 BMET001117 H111 H 1 1.2366 4 bmse001117 1 96 112 1 1 1 BMET001117 H112 H 1 1.2366 4 bmse001117 1 97 113 1 1 1 BMET001117 H113 H 1 1.2366 4 bmse001117 1 98 114 1 1 1 BMET001117 H114 H 1 1.2366 4 bmse001117 1 99 115 1 1 1 BMET001117 H115 H 1 1.2366 4 bmse001117 1 100 116 1 1 1 BMET001117 H116 H 1 1.2366 4 bmse001117 1 101 117 1 1 1 BMET001117 H117 H 1 1.2366 4 bmse001117 1 102 118 1 1 1 BMET001117 H118 H 1 1.2366 4 bmse001117 1 103 119 1 1 1 BMET001117 H119 H 1 1.2366 4 bmse001117 1 104 120 1 1 1 BMET001117 H120 H 1 1.2366 4 bmse001117 1 105 121 1 1 1 BMET001117 H121 H 1 1.2366 4 bmse001117 1 106 122 1 1 1 BMET001117 H122 H 1 1.2366 4 bmse001117 1 107 123 1 1 1 BMET001117 H123 H 1 1.2366 4 bmse001117 1 108 124 1 1 1 BMET001117 H124 H 1 1.2366 4 bmse001117 1 109 125 1 1 1 BMET001117 H125 H 1 1.2366 4 bmse001117 1 110 126 1 1 1 BMET001117 H126 H 1 1.2366 4 bmse001117 1 111 127 1 1 1 BMET001117 H127 H 1 1.2366 4 bmse001117 1 112 128 1 1 1 BMET001117 H128 H 1 1.2583 1 bmse001117 1 113 129 1 1 1 BMET001117 H129 H 1 1.2583 1 bmse001117 1 114 130 1 1 1 BMET001117 H130 H 1 0.8591 1 bmse001117 1 115 131 1 1 1 BMET001117 H131 H 1 0.8591 1 bmse001117 1 116 132 1 1 1 BMET001117 H132 H 1 0.8591 1 bmse001117 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse001117 1 1 4 bmse001117 1 1 5 bmse001117 1 1 6 bmse001117 1 1 7 bmse001117 1 1 8 bmse001117 1 1 9 bmse001117 1 1 10 bmse001117 1 1 11 bmse001117 1 1 12 bmse001117 1 1 13 bmse001117 1 1 30 bmse001117 1 1 31 bmse001117 1 1 32 bmse001117 1 1 33 bmse001117 1 1 34 bmse001117 1 1 35 bmse001117 1 1 36 bmse001117 1 1 37 bmse001117 1 1 38 bmse001117 1 1 39 bmse001117 1 1 40 bmse001117 1 2 48 bmse001117 1 2 49 bmse001117 1 2 50 bmse001117 1 2 51 bmse001117 1 2 52 bmse001117 1 2 53 bmse001117 1 2 54 bmse001117 1 2 55 bmse001117 1 2 56 bmse001117 1 2 57 bmse001117 1 2 58 bmse001117 1 2 59 bmse001117 1 2 60 bmse001117 1 2 61 bmse001117 1 2 62 bmse001117 1 2 63 bmse001117 1 2 64 bmse001117 1 2 65 bmse001117 1 2 66 bmse001117 1 2 67 bmse001117 1 2 68 bmse001117 1 2 69 bmse001117 1 2 90 bmse001117 1 2 91 bmse001117 1 2 92 bmse001117 1 2 93 bmse001117 1 2 94 bmse001117 1 2 95 bmse001117 1 2 96 bmse001117 1 2 97 bmse001117 1 2 98 bmse001117 1 2 99 bmse001117 1 2 100 bmse001117 1 2 101 bmse001117 1 2 102 bmse001117 1 2 103 bmse001117 1 2 104 bmse001117 1 2 105 bmse001117 1 2 106 bmse001117 1 2 107 bmse001117 1 2 108 bmse001117 1 2 109 bmse001117 1 2 110 bmse001117 1 2 111 bmse001117 1 3 82 bmse001117 1 3 83 bmse001117 1 3 84 bmse001117 1 3 85 bmse001117 1 4 24 bmse001117 1 4 25 bmse001117 1 stop_ save_